sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H23N4NaO5S3 — CID 88611697

About sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88611697) has the molecular formula C18H23N4NaO5S3 and a molecular weight of 494.60 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88611697
• Molecular Formula: C18H23N4NaO5S3
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.07
• IUPAC Name: sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)C(CC3CCCOS3)c3csc(N)n3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
• InChI: InChI=1S/C18H24N4O5S3.Na/c1-18(2)12(16(25)26)22-14(24)11(15(22)29-18)21-13(23)9(10-7-28-17(19)20-10)6-8-4-3-5-27-30-8;/h7-9,11-12,15H,3-6H2,1-2H3,(H2,19,20)(H,21,23)(H,25,26);/q;+1/p-1/t8?,9?,11-,12+,15-;/m1./s1
• InChIKey: CHTOXDVFERTDDE-WSUGBVLASA-M
• XLogP: -2.67
• TPSA: 137.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88611697) is sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](NC(=O)C(CC3CCCOS3)c3csc(N)n3)C(=O)N2[C@H]1C(=O)[O-].[Na+].

What is the InChIKey of sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is CHTOXDVFERTDDE-WSUGBVLASA-M. The full InChI is InChI=1S/C18H24N4O5S3.Na/c1-18(2)12(16(25)26)22-14(24)11(15(22)29-18)21-13(23)9(10-7-28-17(19)20-10)6-8-4-3-5-27-30-8;/h7-9,11-12,15H,3-6H2,1-2H3,(H2,19,20)(H,21,23)(H,25,26);/q;+1/p-1/t8?,9?,11-,12+,15-;/m1./s1.

What are the key properties of sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 494.60 g/mol, XLogP of -2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(oxathian-3-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88611697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).